3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-6.2215 -1.0382 -0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7675 2.0154 -0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 2.7530 -0.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7509 -1.2165 2.9485 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 -1.7346 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 -0.7808 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 0.9726 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 1.4100 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 0.5662 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5406 -1.2495 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4399 -0.3841 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8384 -2.8055 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1910 -2.4431 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 1.9754 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4982 3.0666 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3226 0.8153 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 0.7767 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 3.0968 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -0.4262 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 1.8982 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6635 3.0581 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6574 -1.4249 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9460 -0.5751 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3728 -2.5723 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6613 -1.7226 -2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8747 -2.7210 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1565 -1.3098 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0522 0.9717 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 -2.2945 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4795 -0.7916 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7235 -3.4517 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9596 -3.4421 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 -2.3356 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0867 -3.0747 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 -3.0681 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 -1.7038 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 4.0739 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8627 -0.0348 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7565 4.0117 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9380 -1.6950 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4523 1.8848 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 3.9300 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 0.1920 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5483 -3.3609 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0520 -1.8387 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4316 -3.6143 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 40 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 8 1 0 0 0 0
3 15 2 0 0 0 0
4 27 3 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]phenyl]benzonitrile
4.2 InChl
InChI=1S/C23H19N3O/c1-23(2,27)18-10-11-22-21(13-18)25-15-26(22)19-8-5-7-16(12-19)20-9-4-3-6-17(20)14-24/h3-13,15,27H,1-2H3
4.3 InChlKey
HLKYSQGBIIIQJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC2=C(C=C1)N(C=N2)C3=CC=CC(=C3)C4=CC=CC=C4C#N)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
